BAOABLangevin #

BAOABLangevin integrator performs constant temperature simulation according to Langevin equation.

This method is developed in the following paper.

• Benedict Leimkuhler and Charles Matthews. Appl. Math. Res. Exp. (2013) 2013:1, pp. 34-56
• Benedict Leimkuhler and Charles Matthews. J. Chem. Phys. (2013) 138:17, 174102

Example #

[simulator]
# ...
integrator.type = "BAOABLangevin"
integrator.gammas = [
    {index = 0, gamma = 1.0},
    {index = 1, gamma = 1.0},
    # ...
]

Input reference #

Some of the other parameters, such as delta_t, are defined in [simulator] table.

• type: String
  • Name of the integrator. Here, it is "BAOABLangevin".
• gammas: Array of Tables
  • \(\gamma_i\) of the particles.
• remove: Table (Optional)
  • translation and rotation: Boolean
    • If true, it removes the total translation and rotation. Otherwise, it does nothing.
  • rescale: Boolean
    • If true, it rescales all the velocities to make kinetic energy constant.
  • By default, all the fields becomes false.